Calculation of bond dissociation energies for large molecules using locally dense basis sets

A method is given for the calculation of gas-phase bond dissociation energies (BDEs) for relatively large molecules. The method combines the use of locally dense basis sets (LDBS) with density functional theory, using the B3LYP functional. For water and propene, primary and secondary regions are def...

Full description

Saved in:
Bibliographic Details
Published in:Chemical physics letters 1998-11, Vol.297 (3), p.181-186
Main Authors: DiLabio, G.A, Wright, J.S
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:A method is given for the calculation of gas-phase bond dissociation energies (BDEs) for relatively large molecules. The method combines the use of locally dense basis sets (LDBS) with density functional theory, using the B3LYP functional. For water and propene, primary and secondary regions are defined and the BDE is tested for consistency with respect to full (primary basis) calculations. Results obtained with LDBS closely approach the limit of using large basis sets throughout. An application of biochemical interest is the determination of the O–H BDE of α-tocopherol, which contains 81 atoms.
ISSN:0009-2614
1873-4448
DOI:10.1016/S0009-2614(98)01146-4